2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene

C13H16ClF — CID 106879670

IUPAC2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Cl)C1CCC1
InChIInChI=1S/C13H16ClF/c1-8-6-11(15)7-9(2)12(8)13(14)10-4-3-5-10/h6-7,10,13H,3-5H2,1-2H3
InChIKeyMABWCGSBGVBUAQ-UHFFFAOYSA-N
MW226.72 g/mol
LogP4.52
Rot. Bonds2

About 2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene

2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene (PubChem CID 106879670) has the molecular formula C13H16ClF and a molecular weight of 226.72 g/mol. Its IUPAC name is 2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene
PubChem CID106879670
Molecular FormulaC13H16ClF
Molecular Weight226.72 g/mol
Exact Mass226.09
IUPAC Name2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Cl)C1CCC1
InChIInChI=1S/C13H16ClF/c1-8-6-11(15)7-9(2)12(8)13(14)10-4-3-5-10/h6-7,10,13H,3-5H2,1-2H3
InChIKeyMABWCGSBGVBUAQ-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.72
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane
CID 106879708
5-[chloro(cyclopentyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65297249
2-cyclobutyl-1-(4-fluoro-2,6-dimethylphenyl)ethanol
CID 106879534
N-[cyclobutyl-(4-fluoro-2,6-dimethylphenyl)methyl]propan-1-amine
CID 106878892
5-[chloro(cyclohexyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296894
1-[chloro(cyclopentyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429660
1-cyclopropyl-1-(4-fluoro-2,6-dimethylphenyl)-N-methylmethanamine
CID 106877639
cyclobutyl-(4-fluoro-2-methylphenyl)methanol
CID 64987002
2-cyclohexyl-N-ethyl-1-(4-fluoro-2,6-dimethylphenyl)ethanamine
CID 106878239
1-(7-bicyclo[4.1.0]heptanyl)-1-(4-fluoro-2,6-dimethylphenyl)-N-methylmethanamine
CID 106877960
(R)-cyclobutyl-(3-fluoro-5-methylphenyl)methanamine
CID 130054445
(4-fluoro-2,6-dimethylphenyl)-(oxolan-2-yl)methanol
CID 106879508

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene (CID 106879670) is 2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene is Cc1cc(F)cc(C)c1C(Cl)C1CCC1.
What is the InChIKey of 2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The InChIKey is MABWCGSBGVBUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF/c1-8-6-11(15)7-9(2)12(8)13(14)10-4-3-5-10/h6-7,10,13H,3-5H2,1-2H3.
What are the key properties of 2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene?
2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene has a molecular weight of 226.72 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 106879670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).